2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide

C26H33N5OS — CID 36543978

IUPAC2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N5OS/c1-3-23-6-4-5-7-24(23)31-19-28-29-26(31)33-18-25(32)27-16-21-8-10-22(11-9-21)17-30-14-12-20(2)13-15-30/h4-11,19-20H,3,12-18H2,1-2H3,(H,27,32)
InChIKeyWLDKJXBIAJDANM-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.47
Rot. Bonds9

About 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide

2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 36543978) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID36543978
Molecular FormulaC26H33N5OS
Molecular Weight463.65 g/mol
Exact Mass463.24
IUPAC Name2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCCc1ccccc1-n1cnnc1SCC(=O)NCc1ccc(CN2CCC(C)CC2)cc1
InChIInChI=1S/C26H33N5OS/c1-3-23-6-4-5-7-24(23)31-19-28-29-26(31)33-18-25(32)27-16-21-8-10-22(11-9-21)17-30-14-12-20(2)13-15-30/h4-11,19-20H,3,12-18H2,1-2H3,(H,27,32)
InChIKeyWLDKJXBIAJDANM-UHFFFAOYSA-N
XLogP4.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 36527732
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[3-(methylsulfamoyl)phenyl]methyl]acetamide
CID 34645686
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35359833
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 55631991
N-[(4-chlorophenyl)methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2563847
N-[2-(2,6-dimethylphenoxy)ethyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55717117
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 55706272
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(trifluoromethylsulfanyl)acetamide
CID 55650881
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 31778520
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 36527467
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39968410
N-[4-(cyanomethyl)phenyl]-2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55545894

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide (CID 36543978) is 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide is CCc1ccccc1-n1cnnc1SCC(=O)NCc1ccc(CN2CCC(C)CC2)cc1.
What is the InChIKey of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is WLDKJXBIAJDANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-3-23-6-4-5-7-24(23)31-19-28-29-26(31)33-18-25(32)27-16-21-8-10-22(11-9-21)17-30-14-12-20(2)13-15-30/h4-11,19-20H,3,12-18H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide?
2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 463.65 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 36543978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).